Using VASP

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band energy change upon lattice deformation

Last post by b_lack « Thu Mar 08, 2012 12:32 pm
Replies: 3
by dong913 » Mon Mar 05, 2012 4:56 am

3 Replies

1691 Views

Last post by b_lack
Thu Mar 08, 2012 12:32 pm
...LDA+U for s states....

Last post by egillsk « Thu Mar 08, 2012 11:06 am
Replies: 2
by brocks » Wed Feb 06, 2008 6:31 pm

2 Replies

1579 Views

Last post by egillsk
Thu Mar 08, 2012 11:06 am
LSDA+Uf+Ud

Last post by egillsk « Wed Mar 07, 2012 4:14 pm
Replies: 2
by jk7895 » Fri Aug 10, 2007 7:32 am

2 Replies

1957 Views

Last post by egillsk
Wed Mar 07, 2012 4:14 pm
Differences between CHG and AECCAR files

Last post by Danny « Wed Mar 07, 2012 3:32 pm
Replies: 4
by marinok » Mon Sep 22, 2008 5:41 pm

4 Replies

6509 Views

Last post by Danny
Wed Mar 07, 2012 3:32 pm
Run for alloy

Last post by Danny « Mon Mar 05, 2012 11:43 am
Replies: 3
by hpaudel » Mon Feb 27, 2012 1:16 am

3 Replies

2418 Views

Last post by Danny
Mon Mar 05, 2012 11:43 am
NiO relaxation with DFT

Last post by alex « Mon Mar 05, 2012 9:45 am
Replies: 4
by nate84 » Fri Feb 24, 2012 9:02 pm

4 Replies

1919 Views

Last post by alex
Mon Mar 05, 2012 9:45 am
How can I get spontaneous polarization and piezoelectric constants for III-V wurtzite nitride?

Last post by gaojin06 « Sat Mar 03, 2012 11:33 am
Replies: 1
by hongkiha » Tue Apr 27, 2010 9:33 am

1 Replies

2906 Views

Last post by gaojin06
Sat Mar 03, 2012 11:33 am
which parameters to set if extra electrons are to be balanced by background postive charge (Jellium)

Last post by tlchan « Thu Mar 01, 2012 10:12 am
Replies: 1
by bsmile » Wed Feb 15, 2012 6:10 am

1 Replies

1100 Views

Last post by tlchan
Thu Mar 01, 2012 10:12 am
How can I calculate energy of VBM

Last post by tlchan « Thu Mar 01, 2012 10:09 am
Replies: 1
by bzheng » Wed Feb 29, 2012 1:53 am

1 Replies

1356 Views

Last post by tlchan
Thu Mar 01, 2012 10:09 am
How is the nearest neighbor list calculated?

Last post by Danny « Wed Feb 29, 2012 5:34 pm
Replies: 3
by guofengw » Tue Apr 03, 2007 3:15 pm

3 Replies

3369 Views

Last post by Danny
Wed Feb 29, 2012 5:34 pm
Convergence with PREC=High

Last post by tholme « Mon Feb 27, 2012 6:55 pm
Replies: 2
by tholme » Wed Jan 25, 2012 4:39 am

2 Replies

1248 Views

Last post by tholme
Mon Feb 27, 2012 6:55 pm
Cell Hexagonal

Last post by Vahid Askarpour « Sun Feb 26, 2012 11:41 pm
Replies: 1
by kugan75 » Sun Feb 26, 2012 4:40 pm

1 Replies

1392 Views

Last post by Vahid Askarpour
Sun Feb 26, 2012 11:41 pm
POSCAR file for an alloy

Last post by Danny « Fri Feb 24, 2012 2:24 am
Replies: 3
by hpaudel » Fri Feb 17, 2012 9:41 pm

3 Replies

2980 Views

Last post by Danny
Fri Feb 24, 2012 2:24 am
N-N-distances

Last post by zaz « Thu Feb 23, 2012 6:16 pm
Replies: 1
by zaz » Thu Feb 23, 2012 6:14 pm

1 Replies

1024 Views

Last post by zaz
Thu Feb 23, 2012 6:16 pm
what is the unit of charge density?

Last post by Danny « Mon Feb 20, 2012 2:53 pm
Replies: 1
by renqinzhang » Mon Feb 20, 2012 7:26 am

1 Replies

1737 Views

Last post by Danny
Mon Feb 20, 2012 2:53 pm
KPOINTS

Last post by Venkatesh Botu « Thu Feb 16, 2012 8:26 pm
Replies: 2
by rezorva » Fri Jan 27, 2012 12:42 pm

2 Replies

1331 Views

Last post by Venkatesh Botu
Thu Feb 16, 2012 8:26 pm
chemical potential of O and H in aqueous solution

Last post by Venkatesh Botu « Thu Feb 16, 2012 8:25 pm
Replies: 1
by devounoide » Sat Feb 11, 2012 9:32 pm

1 Replies

1922 Views

Last post by Venkatesh Botu
Thu Feb 16, 2012 8:25 pm
pseudopotentials

Last post by Vahid Askarpour « Tue Feb 14, 2012 8:50 pm
Replies: 2
by snow » Fri Feb 10, 2012 10:10 pm

2 Replies

1269 Views

Last post by Vahid Askarpour
Tue Feb 14, 2012 8:50 pm
pos2rdf script

Last post by graeme « Tue Feb 14, 2012 4:31 pm
Replies: 5
by ccccc » Thu Feb 09, 2012 2:22 pm

5 Replies

4331 Views

Last post by graeme
Tue Feb 14, 2012 4:31 pm
default units for RWIGS in INCAR?

Last post by vaspisgood « Tue Feb 14, 2012 3:20 pm
Replies: 3
by wyxsdu » Thu Apr 20, 2006 1:41 am

3 Replies

3508 Views

Last post by vaspisgood
Tue Feb 14, 2012 3:20 pm

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